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dc.contributor.authorWang, H.
dc.contributor.authorChroneos, A.
dc.contributor.authorLondos, C.A.
dc.contributor.authorSgourou, E.N.
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2014-11-11T14:29:01Z
dc.date.available2014-11-11T14:29:01Z
dc.date.issued2014-05-09
dc.identifier.citationWang H, Chroneos A, Londos CA, Sgourou EN, Schwingenschlögl U (2014) Carbon related defects in irradiated silicon revisited. Sci Rep 4. doi:10.1038/srep04909.
dc.identifier.issn20452322
dc.identifier.pmid24809804
dc.identifier.doi10.1038/srep04909
dc.identifier.urihttp://hdl.handle.net/10754/334541
dc.description.abstractElectronic structure calculations employing hybrid functionals are used to gain insight into the interaction of carbon (C) atoms, oxygen (O) interstitials, and self-interstitials in silicon (Si). We calculate the formation energies of the C related defects Ci (SiI), Ci O i, Ci Cs, and Ci Oi (SiI) with respect to the Fermi energy for all possible charge states. The Ci (SiL) 2+ state dominates in almost the whole Fermi energy range. The unpaired electron in the Ci O i + state is mainly localized on the C interstitial so that spin polarization is able to lower the total energy. The three known atomic configurations of the Ci Cs pair are reproduced and it is demonstrated that hybrid functionals yield an improved energetic order for both the A and B-types as compared to previous theoretical studies. Different structures of the Ci Oi (SiL) cluster result for positive charge states in dramatically distinct electronic states around the Fermi energy and formation energies.
dc.language.isoen
dc.publisherNature Publishing Group
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/3.0/
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/
dc.titleCarbon related defects in irradiated silicon revisited
dc.typeArticle
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.identifier.journalScientific Reports
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionEngineering and Innovation, Open University, Milton Keynes MK7 6AA, United Kingdom
dc.contributor.institutionDepartment of Materials, Imperial College, LondonSW72AZ, United Kingdom
dc.contributor.institutionUniversity of Athens, Solid State Physics Section, Panepistimiopolis Zografos, Athens 157 84, Greece
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personWang, Hao
kaust.personSchwingenschlögl, Udo
refterms.dateFOA2018-06-13T09:43:06Z


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